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PUBCHEM-ZINC06862926

 MMsINC code: MMs03881150
Type: Neutral
Formula: C10H6F2N6
SMILES:   Fc1cc(F)ccc1N\C=C(\C#N)/c1[nH]nnn1
InChI:   InChI=1/C10H6F2N6/c11-7-1-2-9(8(12)3-7)14-5-6(4-13)10-15-17-18-16-10/h1-3,5,14H,(H,15,16,17,18)/b6-5-

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Potential Energy
Epot(MMFF94)=59.5105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.196 g/mol  logS: -1.98113  SlogP: 1.45448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00133543  Sterimol/B1: 2.16837  Sterimol/B2: 2.1955  Sterimol/B3: 3.93784
  Sterimol/B4: 5.40503  Sterimol/L: 13.2528 
 
 Surface and Volume Properties
  Accessible surface: 421.559  Positive charged surface: 165.994  Negative charged surface: 222.849  Volume: 201.125
  Hydrophobic surface: 274.316  Hydrophilic surface: 147.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03881151
PUBCHEM-ZINC06862926